data_6456 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR STRUCTURE OF THE SH3 DOMAIN OF HUMAN LYN TYROSINE KINASE ; _BMRB_accession_number 6456 _BMRB_flat_file_name bmr6456.str _Entry_type original _Submission_date 2005-01-12 _Accession_date 2005-01-12 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bauer Finn . . 2 Schweimer Kristian . . 3 Hoffmann Silke . . 4 Roesch Paul . . 5 Sticht Heinrich . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 556 "13C chemical shifts" 321 "15N chemical shifts" 84 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2005-10-17 original author . stop_ _Original_release_date 2005-10-17 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Structural characterization of Lyn-SH3 domain in complex with a herpesviral protein reveals an extended recognition motif that enhances binding affinity ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16155203 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Bauer Finn . . 2 Schweimer Kristian . . 3 Meiselbach Heike . . 4 Hoffmann Silke . . 5 Roesch Paul . . 6 Sticht Heinrich . . stop_ _Journal_abbreviation 'Protein Sci.' _Journal_volume 14 _Journal_issue 10 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2487 _Page_last 2498 _Year 2005 _Details . save_ ################################## # Molecular system description # ################################## save_LynSH3-TIP _Saveframe_category molecular_system _Mol_system_name 'SH3 domain of Lyn Tyrosine Kinase with a herpesviral ligand' _Abbreviation_common LynSH3-TIP _Enzyme_commission_number 2.7.1.112 loop_ _Mol_system_component_name _Mol_label 'LynSH3 monomer' $LynSH3 'TIP monomer' $TIP stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_LynSH3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'SH3 domain of the Lyn kinase' _Abbreviation_common LynSH3 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 68 _Mol_residue_sequence ; GPLGSPEEQGDIVVALYPYD GIHPDDLSFKKGEKMKVLEE HGEWWKAKSLLTKKEGFIPS NYVAKLNT ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 PRO 3 LEU 4 GLY 5 SER 6 PRO 7 GLU 8 GLU 9 GLN 10 GLY 11 ASP 12 ILE 13 VAL 14 VAL 15 ALA 16 LEU 17 TYR 18 PRO 19 TYR 20 ASP 21 GLY 22 ILE 23 HIS 24 PRO 25 ASP 26 ASP 27 LEU 28 SER 29 PHE 30 LYS 31 LYS 32 GLY 33 GLU 34 LYS 35 MET 36 LYS 37 VAL 38 LEU 39 GLU 40 GLU 41 HIS 42 GLY 43 GLU 44 TRP 45 TRP 46 LYS 47 ALA 48 LYS 49 SER 50 LEU 51 LEU 52 THR 53 LYS 54 LYS 55 GLU 56 GLY 57 PHE 58 ILE 59 PRO 60 SER 61 ASN 62 TYR 63 VAL 64 ALA 65 LYS 66 LEU 67 ASN 68 THR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-10-25 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 1WA7 "Sh3 Domain Of Human Lyn Tyrosine Kinase In Complex With A Herpesviral Ligand" 95.65 22 100.00 100.00 2.02e-05 EMBL CAC84294 "tyrosine kinase-interacting protein [Saimiriine herpesvirus 2]" 100.00 256 100.00 100.00 5.23e-07 EMBL CAC84987 "tyrosine kinase-interacting protein [Saimiriine herpesvirus 2]" 100.00 265 100.00 100.00 1.69e-07 GB AAA72928 "unnamed protein product [Saimiriine herpesvirus 1]" 100.00 256 100.00 100.00 5.23e-07 PIR A34770 "ORF1 protein - saimiriine herpesvirus 1 (strain 488)" 100.00 256 100.00 100.00 5.23e-07 SP P22575 "RecName: Full=Tyrosine-protein kinase-interacting protein; Short=Tip [Herpesvirus saimiri (strain 488)]" 100.00 256 100.00 100.00 5.23e-07 stop_ save_ save_TIP _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Tyrosine kinase interacting protein' _Abbreviation_common TIP _Molecular_mass . _Mol_thiol_state 'not present' _Details . _Residue_count 23 _Mol_residue_sequence ; TWDPGMPTPPLPPRPANLGE RQA ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 169 THR 2 170 TRP 3 171 ASP 4 172 PRO 5 173 GLY 6 174 MET 7 175 PRO 8 176 THR 9 177 PRO 10 178 PRO 11 179 LEU 12 180 PRO 13 181 PRO 14 182 ARG 15 183 PRO 16 184 ALA 17 185 ASN 18 186 LEU 19 187 GLY 20 188 GLU 21 189 ARG 22 190 GLN 23 191 ALA stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-08-19 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PIR A34770 'ORF1 protein - saimiriine herpesvirus 1 (strain 488)' 100.00 256 100.00 100.00 1.18e-05 SWISS-PROT P22575 'Tyrosine-protein kinase-interacting protein (Tip)' 100.00 256 100.00 100.00 1.18e-05 EMBL CAC84987 'tyrosine kinase-interacting protein [Saimiriine herpesvirus 2]' 100.00 265 100.00 100.00 4.37e-06 GenBank AAA72928 '[DHFR] gene products' 100.00 256 100.00 100.00 1.18e-05 PDB 1WA7 'Sh3 Domain Of Human Lyn Tyrosine Kinase In Complex With A Herpesviral Ligand' 95.65 22 100.00 100.00 1.37e-03 EMBL CAC84294 'tyrosine kinase-interacting protein [Saimiriine herpesvirus 2]' 100.00 256 100.00 100.00 1.18e-05 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Variant _Fraction $LynSH3 Human 9606 Eukaryota Metazoa Homo sapiens . . intracellular $TIP 'Herpesvirus saimiri' 10381 viruses . Herpesvirus saimiri 488 'subgroup C' . stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $LynSH3 'recombinant technology' . . . . . $TIP 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $LynSH3 1.5 mM '[U-99% 13C; U-98% 15N]' $TIP 3.4 mM . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $LynSH3 1.5 mM '[U-99% 13C; U-98% 15N]' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $LynSH3 3.3 mM . $TIP 1.5 mM '[U-99% 13C; U-98% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_NMRview _Saveframe_category software _Name NMRview _Version 5.0.4 _Details ; Johnson, B. A. and Blevins R. A. (1994) NMRView: A computer program for the visualization and analysis of NMR data, J. Biomol. NMR 4, 603-614 ; save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H-13C_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C NOESY' _Sample_label . save_ save_1H-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOESY' _Sample_label . save_ save_CBCACONH_3 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _Sample_label . save_ save_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label . save_ save_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label . save_ save_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_CCONH_7 _Saveframe_category NMR_applied_experiment _Experiment_name CCONH _Sample_label . save_ save_HNHA_8 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label . save_ save_HCCHTOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name HCCHTOCSY _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-13C NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '1H-15N NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name CCONH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name HCCHTOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.4 0.1 pH temperature 298 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'LynSH3 monomer' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 1 GLY HA2 H 4.00 0.02 1 2 . 1 GLY HA3 H 4.00 0.02 1 3 . 1 GLY CA C 43.49 0.2 1 4 . 2 PRO HA H 4.49 0.02 1 5 . 2 PRO HB2 H 2.34 0.02 2 6 . 2 PRO HB3 H 1.96 0.02 2 7 . 2 PRO HG2 H 2.03 0.02 1 8 . 2 PRO HG3 H 2.03 0.02 1 9 . 2 PRO HD2 H 3.59 0.02 1 10 . 2 PRO HD3 H 3.59 0.02 1 11 . 2 PRO CA C 63.21 0.2 1 12 . 2 PRO CB C 32.38 0.2 1 13 . 2 PRO CG C 27.09 0.2 1 14 . 2 PRO CD C 49.72 0.2 1 15 . 3 LEU H H 8.56 0.02 1 16 . 3 LEU HA H 4.36 0.02 1 17 . 3 LEU HB2 H 1.69 0.02 2 18 . 3 LEU HB3 H 1.62 0.02 2 19 . 3 LEU HG H 1.58 0.02 1 20 . 3 LEU HD1 H 0.90 0.02 1 21 . 3 LEU HD2 H 0.90 0.02 1 22 . 3 LEU CA C 55.46 0.2 1 23 . 3 LEU CB C 42.26 0.2 1 24 . 3 LEU CG C 27.14 0.2 1 25 . 3 LEU CD1 C 25.52 0.2 1 26 . 3 LEU CD2 C 25.52 0.2 1 27 . 3 LEU N N 122.28 0.2 1 28 . 4 GLY H H 8.43 0.02 1 29 . 4 GLY HA2 H 3.98 0.02 1 30 . 4 GLY HA3 H 3.98 0.02 1 31 . 4 GLY CA C 45.12 0.2 1 32 . 4 GLY N N 109.90 0.2 1 33 . 5 SER H H 8.22 0.02 1 34 . 5 SER HA H 4.80 0.02 1 35 . 5 SER HB2 H 3.90 0.02 1 36 . 5 SER HB3 H 3.90 0.02 1 37 . 5 SER CA C 56.49 0.2 1 38 . 5 SER CB C 63.47 0.2 1 39 . 5 SER N N 117.01 0.2 1 40 . 6 PRO HA H 4.42 0.02 1 41 . 6 PRO HB2 H 2.33 0.02 2 42 . 6 PRO HB3 H 1.94 0.02 2 43 . 6 PRO HG2 H 2.06 0.02 1 44 . 6 PRO HG3 H 2.06 0.02 1 45 . 6 PRO HD2 H 3.85 0.02 2 46 . 6 PRO HD3 H 3.78 0.02 2 47 . 6 PRO CA C 63.97 0.2 1 48 . 6 PRO CB C 32.04 0.2 1 49 . 6 PRO CG C 27.49 0.2 1 50 . 6 PRO CD C 50.80 0.2 1 51 . 7 GLU H H 8.56 0.02 1 52 . 7 GLU HA H 4.23 0.02 1 53 . 7 GLU HB2 H 2.04 0.02 2 54 . 7 GLU HB3 H 1.95 0.02 2 55 . 7 GLU HG2 H 2.28 0.02 1 56 . 7 GLU HG3 H 2.28 0.02 1 57 . 7 GLU CA C 57.18 0.2 1 58 . 7 GLU CB C 30.01 0.2 1 59 . 7 GLU CG C 36.44 0.2 1 60 . 7 GLU N N 119.73 0.2 1 61 . 8 GLU H H 8.24 0.02 1 62 . 8 GLU HA H 4.30 0.02 1 63 . 8 GLU HB2 H 2.09 0.02 2 64 . 8 GLU HB3 H 1.97 0.02 2 65 . 8 GLU HG2 H 2.28 0.02 1 66 . 8 GLU HG3 H 2.28 0.02 1 67 . 8 GLU CA C 56.50 0.2 1 68 . 8 GLU CB C 30.26 0.2 1 69 . 8 GLU CG C 36.44 0.2 1 70 . 8 GLU N N 121.14 0.2 1 71 . 9 GLN H H 8.26 0.02 1 72 . 9 GLN HA H 4.36 0.02 1 73 . 9 GLN HB2 H 2.17 0.02 2 74 . 9 GLN HB3 H 1.99 0.02 2 75 . 9 GLN HG2 H 2.38 0.02 1 76 . 9 GLN HG3 H 2.38 0.02 1 77 . 9 GLN HE21 H 6.82 0.02 1 78 . 9 GLN HE22 H 7.50 0.02 1 79 . 9 GLN CA C 55.96 0.2 1 80 . 9 GLN CB C 29.72 0.2 1 81 . 9 GLN CG C 33.94 0.2 1 82 . 9 GLN N N 120.60 0.2 1 83 . 9 GLN NE2 N 112.42 0.2 1 84 . 10 GLY H H 8.35 0.02 1 85 . 10 GLY HA2 H 4.03 0.02 2 86 . 10 GLY HA3 H 3.92 0.02 2 87 . 10 GLY CA C 45.42 0.2 1 88 . 10 GLY N N 108.99 0.2 1 89 . 11 ASP H H 8.46 0.02 1 90 . 11 ASP HA H 4.62 0.02 1 91 . 11 ASP HB2 H 2.69 0.02 2 92 . 11 ASP HB3 H 2.56 0.02 2 93 . 11 ASP CA C 54.05 0.2 1 94 . 11 ASP CB C 40.88 0.2 1 95 . 11 ASP N N 119.99 0.2 1 96 . 12 ILE H H 8.08 0.02 1 97 . 12 ILE HA H 5.03 0.02 1 98 . 12 ILE HB H 1.96 0.02 1 99 . 12 ILE HG12 H 1.37 0.02 2 100 . 12 ILE HG13 H 1.52 0.02 2 101 . 12 ILE HG2 H 0.91 0.02 1 102 . 12 ILE HD1 H 0.78 0.02 1 103 . 12 ILE CA C 59.02 0.2 1 104 . 12 ILE CB C 37.70 0.2 1 105 . 12 ILE CG1 C 27.44 0.2 1 106 . 12 ILE CG2 C 18.32 0.2 1 107 . 12 ILE CD1 C 11.11 0.2 1 108 . 12 ILE N N 120.68 0.2 1 109 . 13 VAL H H 9.31 0.02 1 110 . 13 VAL HA H 5.20 0.02 1 111 . 13 VAL HB H 1.91 0.02 1 112 . 13 VAL HG1 H 0.64 0.02 2 113 . 13 VAL HG2 H 0.86 0.02 2 114 . 13 VAL CA C 57.81 0.2 1 115 . 13 VAL CB C 35.50 0.2 1 116 . 13 VAL CG1 C 18.67 0.2 2 117 . 13 VAL CG2 C 21.80 0.2 2 118 . 13 VAL N N 119.01 0.2 1 119 . 14 VAL H H 9.05 0.02 1 120 . 14 VAL HA H 4.97 0.02 1 121 . 14 VAL HB H 1.75 0.02 1 122 . 14 VAL HG1 H 0.84 0.02 2 123 . 14 VAL HG2 H 0.86 0.02 2 124 . 14 VAL CA C 58.44 0.2 1 125 . 14 VAL CB C 35.47 0.2 1 126 . 14 VAL CG1 C 19.50 0.2 2 127 . 14 VAL CG2 C 21.80 0.2 2 128 . 14 VAL N N 118.19 0.2 1 129 . 15 ALA H H 8.31 0.02 1 130 . 15 ALA HA H 4.42 0.02 1 131 . 15 ALA HB H 1.74 0.02 1 132 . 15 ALA CA C 52.89 0.2 1 133 . 15 ALA CB C 21.82 0.2 1 134 . 15 ALA N N 127.14 0.2 1 135 . 16 LEU H H 9.48 0.02 1 136 . 16 LEU HA H 3.96 0.02 1 137 . 16 LEU HB2 H 1.14 0.02 2 138 . 16 LEU HB3 H 0.69 0.02 2 139 . 16 LEU HG H 1.39 0.02 1 140 . 16 LEU HD1 H 0.64 0.02 2 141 . 16 LEU HD2 H 0.68 0.02 2 142 . 16 LEU CA C 55.54 0.2 1 143 . 16 LEU CB C 43.07 0.2 1 144 . 16 LEU CG C 26.92 0.2 1 145 . 16 LEU CD1 C 21.71 0.2 2 146 . 16 LEU CD2 C 25.40 0.2 2 147 . 16 LEU N N 127.40 0.2 1 148 . 17 TYR H H 7.44 0.02 1 149 . 17 TYR HA H 4.84 0.02 1 150 . 17 TYR HD1 H 6.49 0.02 1 151 . 17 TYR HD2 H 6.49 0.02 1 152 . 17 TYR HE1 H 6.65 0.02 1 153 . 17 TYR HE2 H 6.65 0.02 1 154 . 17 TYR CA C 53.35 0.2 1 155 . 17 TYR CD1 C 134.22 0.2 1 156 . 17 TYR CD2 C 134.22 0.2 1 157 . 17 TYR CE1 C 117.98 0.2 1 158 . 17 TYR CE2 C 117.98 0.2 1 159 . 17 TYR N N 113.83 0.2 1 160 . 18 PRO HA H 4.61 0.02 1 161 . 18 PRO HB2 H 2.42 0.02 2 162 . 18 PRO HB3 H 2.09 0.02 2 163 . 18 PRO HG2 H 1.97 0.02 2 164 . 18 PRO HG3 H 1.84 0.02 2 165 . 18 PRO CA C 62.29 0.2 1 166 . 18 PRO CB C 32.49 0.2 1 167 . 18 PRO CG C 24.81 0.2 1 168 . 19 TYR H H 8.05 0.02 1 169 . 19 TYR HA H 4.52 0.02 1 170 . 19 TYR HB2 H 2.26 0.02 2 171 . 19 TYR HB3 H 0.85 0.02 2 172 . 19 TYR HD1 H 7.10 0.02 1 173 . 19 TYR HD2 H 7.10 0.02 1 174 . 19 TYR HE1 H 6.84 0.02 1 175 . 19 TYR HE2 H 6.84 0.02 1 176 . 19 TYR CA C 56.86 0.2 1 177 . 19 TYR CB C 41.96 0.2 1 178 . 19 TYR CD1 C 133.49 0.2 1 179 . 19 TYR CD2 C 133.49 0.2 1 180 . 19 TYR CE1 C 118.35 0.2 1 181 . 19 TYR CE2 C 118.35 0.2 1 182 . 19 TYR N N 118.78 0.2 1 183 . 20 ASP H H 7.79 0.02 1 184 . 20 ASP HA H 4.57 0.02 1 185 . 20 ASP HB2 H 2.44 0.02 2 186 . 20 ASP HB3 H 2.27 0.02 2 187 . 20 ASP CA C 52.92 0.2 1 188 . 20 ASP CB C 41.48 0.2 1 189 . 20 ASP N N 127.31 0.2 1 190 . 21 GLY H H 7.49 0.02 1 191 . 21 GLY HA2 H 3.60 0.02 2 192 . 21 GLY HA3 H 3.47 0.02 2 193 . 21 GLY CA C 47.04 0.2 1 194 . 21 GLY N N 107.98 0.2 1 195 . 22 ILE H H 8.01 0.02 1 196 . 22 ILE HA H 4.17 0.02 1 197 . 22 ILE HB H 1.77 0.02 1 198 . 22 ILE HG12 H 1.10 0.02 2 199 . 22 ILE HG13 H 1.18 0.02 2 200 . 22 ILE HG2 H 0.75 0.02 1 201 . 22 ILE HD1 H 0.88 0.02 1 202 . 22 ILE CA C 61.66 0.2 1 203 . 22 ILE CB C 39.95 0.2 1 204 . 22 ILE CG1 C 26.59 0.2 1 205 . 22 ILE CG2 C 17.26 0.2 1 206 . 22 ILE CD1 C 13.72 0.2 1 207 . 22 ILE N N 119.79 0.2 1 208 . 23 HIS H H 7.95 0.02 1 209 . 23 HIS HA H 4.83 0.02 1 210 . 23 HIS HB2 H 3.08 0.02 2 211 . 23 HIS HB3 H 2.89 0.02 2 212 . 23 HIS HD2 H 7.07 0.02 1 213 . 23 HIS HE1 H 8.17 0.02 1 214 . 23 HIS CA C 54.16 0.2 1 215 . 23 HIS CB C 30.58 0.2 1 216 . 23 HIS CD2 C 120.68 0.2 1 217 . 23 HIS CE1 C 138.29 0.2 1 218 . 23 HIS N N 122.41 0.2 1 219 . 24 PRO HA H 4.36 0.02 1 220 . 24 PRO HB2 H 2.38 0.02 2 221 . 24 PRO HB3 H 1.94 0.02 2 222 . 24 PRO HG2 H 1.97 0.02 1 223 . 24 PRO HG3 H 1.97 0.02 1 224 . 24 PRO HD2 H 3.74 0.02 2 225 . 24 PRO HD3 H 3.16 0.02 2 226 . 24 PRO CA C 65.17 0.2 1 227 . 24 PRO CB C 32.06 0.2 1 228 . 24 PRO CG C 27.58 0.2 1 229 . 24 PRO CD C 50.74 0.2 1 230 . 25 ASP H H 9.33 0.02 1 231 . 25 ASP HA H 4.89 0.02 1 232 . 25 ASP HB2 H 3.11 0.02 2 233 . 25 ASP HB3 H 3.00 0.02 2 234 . 25 ASP CA C 53.75 0.2 1 235 . 25 ASP CB C 39.91 0.2 1 236 . 25 ASP N N 115.71 0.2 1 237 . 26 ASP H H 7.93 0.02 1 238 . 26 ASP HA H 5.48 0.02 1 239 . 26 ASP HB2 H 3.01 0.02 1 240 . 26 ASP HB3 H 3.01 0.02 1 241 . 26 ASP CA C 55.02 0.2 1 242 . 26 ASP CB C 42.82 0.2 1 243 . 26 ASP N N 121.14 0.2 1 244 . 27 LEU H H 9.35 0.02 1 245 . 27 LEU HA H 4.62 0.02 1 246 . 27 LEU HB2 H 1.90 0.02 2 247 . 27 LEU HB3 H 0.76 0.02 2 248 . 27 LEU HG H 0.75 0.02 1 249 . 27 LEU HD1 H 0.86 0.02 1 250 . 27 LEU HD2 H 0.86 0.02 1 251 . 27 LEU CA C 54.05 0.2 1 252 . 27 LEU CB C 43.96 0.2 1 253 . 27 LEU CG C 26.38 0.2 1 254 . 27 LEU CD1 C 24.81 0.2 1 255 . 27 LEU CD2 C 24.81 0.2 1 256 . 27 LEU N N 127.20 0.2 1 257 . 28 SER H H 7.71 0.02 1 258 . 28 SER HA H 4.74 0.02 1 259 . 28 SER HB2 H 4.01 0.02 2 260 . 28 SER HB3 H 3.82 0.02 2 261 . 28 SER CA C 57.99 0.2 1 262 . 28 SER CB C 64.63 0.2 1 263 . 28 SER N N 117.69 0.2 1 264 . 29 PHE H H 8.58 0.02 1 265 . 29 PHE HA H 5.19 0.02 1 266 . 29 PHE HB2 H 3.23 0.02 2 267 . 29 PHE HB3 H 2.93 0.02 2 268 . 29 PHE HD1 H 7.07 0.02 1 269 . 29 PHE HD2 H 7.07 0.02 1 270 . 29 PHE HE1 H 7.62 0.02 1 271 . 29 PHE HE2 H 7.62 0.02 1 272 . 29 PHE HZ H 6.83 0.02 1 273 . 29 PHE CA C 55.78 0.2 1 274 . 29 PHE CB C 40.38 0.2 1 275 . 29 PHE CD1 C 134.48 0.2 1 276 . 29 PHE CD2 C 134.48 0.2 1 277 . 29 PHE CE1 C 131.55 0.2 1 278 . 29 PHE CE2 C 131.55 0.2 1 279 . 29 PHE CZ C 128.43 0.2 1 280 . 29 PHE N N 115.78 0.2 1 281 . 30 LYS H H 9.04 0.02 1 282 . 30 LYS HA H 4.71 0.02 1 283 . 30 LYS HB2 H 2.03 0.02 2 284 . 30 LYS HB3 H 1.91 0.02 2 285 . 30 LYS HG2 H 1.60 0.02 2 286 . 30 LYS HG3 H 1.54 0.02 2 287 . 30 LYS HD2 H 1.66 0.02 1 288 . 30 LYS HD3 H 1.66 0.02 1 289 . 30 LYS HE2 H 3.03 0.02 1 290 . 30 LYS HE3 H 3.03 0.02 1 291 . 30 LYS CA C 53.90 0.2 1 292 . 30 LYS CB C 34.79 0.2 1 293 . 30 LYS CG C 24.77 0.2 1 294 . 30 LYS CD C 29.01 0.2 1 295 . 30 LYS CE C 42.15 0.2 1 296 . 30 LYS N N 120.71 0.2 1 297 . 31 LYS H H 8.47 0.02 1 298 . 31 LYS HA H 3.46 0.02 1 299 . 31 LYS HB2 H 1.78 0.02 2 300 . 31 LYS HB3 H 1.36 0.02 2 301 . 31 LYS HG2 H 1.24 0.02 2 302 . 31 LYS HG3 H 1.09 0.02 2 303 . 31 LYS HD2 H 1.64 0.02 1 304 . 31 LYS HD3 H 1.64 0.02 1 305 . 31 LYS HE2 H 3.02 0.02 1 306 . 31 LYS HE3 H 3.02 0.02 1 307 . 31 LYS CA C 59.30 0.2 1 308 . 31 LYS CB C 32.52 0.2 1 309 . 31 LYS CG C 25.33 0.2 1 310 . 31 LYS CD C 29.76 0.2 1 311 . 31 LYS CE C 42.46 0.2 1 312 . 31 LYS N N 119.77 0.2 1 313 . 32 GLY H H 8.85 0.02 1 314 . 32 GLY HA2 H 4.34 0.02 2 315 . 32 GLY HA3 H 3.49 0.02 2 316 . 32 GLY CA C 45.20 0.2 1 317 . 32 GLY N N 115.31 0.2 1 318 . 33 GLU H H 7.93 0.02 1 319 . 33 GLU HA H 4.12 0.02 1 320 . 33 GLU HB2 H 2.44 0.02 2 321 . 33 GLU HB3 H 2.20 0.02 2 322 . 33 GLU HG2 H 2.43 0.02 1 323 . 33 GLU HG3 H 2.43 0.02 1 324 . 33 GLU CA C 58.00 0.2 1 325 . 33 GLU CB C 31.86 0.2 1 326 . 33 GLU CG C 36.10 0.2 1 327 . 33 GLU N N 124.33 0.2 1 328 . 34 LYS H H 8.55 0.02 1 329 . 34 LYS HA H 5.36 0.02 1 330 . 34 LYS HB2 H 1.83 0.02 2 331 . 34 LYS HB3 H 1.62 0.02 2 332 . 34 LYS HG2 H 1.68 0.02 2 333 . 34 LYS HG3 H 1.32 0.02 2 334 . 34 LYS HD2 H 1.68 0.02 1 335 . 34 LYS HD3 H 1.68 0.02 1 336 . 34 LYS HE2 H 2.92 0.02 1 337 . 34 LYS HE3 H 2.92 0.02 1 338 . 34 LYS CA C 55.43 0.2 1 339 . 34 LYS CB C 34.78 0.2 1 340 . 34 LYS CG C 26.18 0.2 1 341 . 34 LYS CD C 29.55 0.2 1 342 . 34 LYS CE C 42.15 0.2 1 343 . 34 LYS N N 124.36 0.2 1 344 . 35 MET H H 9.06 0.02 1 345 . 35 MET HA H 5.12 0.02 1 346 . 35 MET HB2 H 1.65 0.02 2 347 . 35 MET HB3 H 1.45 0.02 2 348 . 35 MET HG2 H 2.29 0.02 2 349 . 35 MET HG3 H 2.08 0.02 2 350 . 35 MET HE H 0.87 0.02 1 351 . 35 MET CA C 54.17 0.2 1 352 . 35 MET CB C 39.58 0.2 1 353 . 35 MET CG C 32.76 0.2 1 354 . 35 MET CE C 17.27 0.2 1 355 . 35 MET N N 119.91 0.2 1 356 . 36 LYS H H 9.18 0.02 1 357 . 36 LYS HA H 4.96 0.02 1 358 . 36 LYS HB2 H 1.70 0.02 2 359 . 36 LYS HB3 H 1.57 0.02 2 360 . 36 LYS HG2 H 1.32 0.02 2 361 . 36 LYS HG3 H 1.18 0.02 2 362 . 36 LYS HD2 H 1.57 0.02 1 363 . 36 LYS HD3 H 1.57 0.02 1 364 . 36 LYS HE2 H 2.98 0.02 1 365 . 36 LYS HE3 H 2.88 0.02 1 366 . 36 LYS CA C 54.46 0.2 1 367 . 36 LYS CB C 35.58 0.2 1 368 . 36 LYS CG C 24.98 0.2 1 369 . 36 LYS CD C 29.77 0.2 1 370 . 36 LYS CE C 41.96 0.2 1 371 . 36 LYS N N 122.29 0.2 1 372 . 37 VAL H H 9.10 0.02 1 373 . 37 VAL HA H 3.79 0.02 1 374 . 37 VAL HB H 1.94 0.02 1 375 . 37 VAL HG1 H 0.54 0.02 2 376 . 37 VAL HG2 H 0.88 0.02 2 377 . 37 VAL CA C 64.69 0.2 1 378 . 37 VAL CB C 31.79 0.2 1 379 . 37 VAL CG1 C 21.62 0.2 2 380 . 37 VAL CG2 C 23.80 0.2 2 381 . 37 VAL N N 127.05 0.2 1 382 . 38 LEU H H 9.36 0.02 1 383 . 38 LEU HA H 4.41 0.02 1 384 . 38 LEU HB2 H 1.65 0.02 2 385 . 38 LEU HB3 H 1.36 0.02 2 386 . 38 LEU HG H 1.67 0.02 1 387 . 38 LEU HD1 H 0.75 0.02 1 388 . 38 LEU HD2 H 0.75 0.02 1 389 . 38 LEU CA C 55.85 0.2 1 390 . 38 LEU CB C 43.19 0.2 1 391 . 38 LEU CG C 27.08 0.2 1 392 . 38 LEU CD1 C 25.62 0.2 2 393 . 38 LEU CD2 C 22.17 0.2 2 394 . 38 LEU N N 128.30 0.2 1 395 . 39 GLU H H 7.72 0.02 1 396 . 39 GLU HA H 4.50 0.02 1 397 . 39 GLU HB2 H 2.41 0.02 2 398 . 39 GLU HB3 H 2.16 0.02 2 399 . 39 GLU HG2 H 2.31 0.02 2 400 . 39 GLU HG3 H 2.10 0.02 2 401 . 39 GLU CA C 55.26 0.2 1 402 . 39 GLU CB C 34.74 0.2 1 403 . 39 GLU CG C 35.92 0.2 1 404 . 39 GLU N N 114.39 0.2 1 405 . 40 GLU H H 8.85 0.02 1 406 . 40 GLU HA H 4.43 0.02 1 407 . 40 GLU HB2 H 1.79 0.02 2 408 . 40 GLU HB3 H 1.62 0.02 2 409 . 40 GLU HG2 H 1.38 0.02 2 410 . 40 GLU HG3 H 0.74 0.02 2 411 . 40 GLU CA C 55.81 0.2 1 412 . 40 GLU CB C 30.94 0.2 1 413 . 40 GLU CG C 34.61 0.2 1 414 . 40 GLU N N 123.86 0.2 1 415 . 41 HIS H H 8.43 0.02 1 416 . 41 HIS HA H 4.96 0.02 1 417 . 41 HIS HB2 H 3.30 0.02 1 418 . 41 HIS HB3 H 3.30 0.02 1 419 . 41 HIS HD2 H 6.93 0.02 1 420 . 41 HIS HE1 H 7.85 0.02 1 421 . 41 HIS CA C 54.46 0.2 1 422 . 41 HIS CB C 30.21 0.2 1 423 . 41 HIS CD2 C 117.93 0.2 1 424 . 41 HIS CE1 C 137.59 0.2 1 425 . 41 HIS N N 124.52 0.2 1 426 . 42 GLY H H 8.54 0.02 1 427 . 42 GLY HA2 H 4.35 0.02 2 428 . 42 GLY HA3 H 3.81 0.02 2 429 . 42 GLY CA C 46.52 0.2 1 430 . 42 GLY N N 111.57 0.2 1 431 . 43 GLU H H 9.13 0.02 1 432 . 43 GLU HA H 4.23 0.02 1 433 . 43 GLU HB2 H 2.05 0.02 2 434 . 43 GLU HB3 H 1.90 0.02 2 435 . 43 GLU HG2 H 2.39 0.02 2 436 . 43 GLU HG3 H 2.22 0.02 2 437 . 43 GLU CA C 57.18 0.2 1 438 . 43 GLU CB C 30.76 0.2 1 439 . 43 GLU CG C 37.75 0.2 1 440 . 43 GLU N N 123.31 0.2 1 441 . 44 TRP H H 8.04 0.02 1 442 . 44 TRP HA H 5.01 0.02 1 443 . 44 TRP HB2 H 3.03 0.02 1 444 . 44 TRP HB3 H 3.03 0.02 1 445 . 44 TRP HD1 H 7.25 0.02 1 446 . 44 TRP HE1 H 9.31 0.02 1 447 . 44 TRP HE3 H 7.29 0.02 1 448 . 44 TRP HZ2 H 7.46 0.02 1 449 . 44 TRP HZ3 H 6.89 0.02 1 450 . 44 TRP HH2 H 7.45 0.02 1 451 . 44 TRP CA C 56.77 0.2 1 452 . 44 TRP CB C 30.82 0.2 1 453 . 44 TRP CD1 C 125.67 0.2 1 454 . 44 TRP CE3 C 120.93 0.2 1 455 . 44 TRP CZ2 C 113.69 0.2 1 456 . 44 TRP CZ3 C 122.00 0.2 1 457 . 44 TRP CH2 C 124.65 0.2 1 458 . 44 TRP N N 120.75 0.2 1 459 . 44 TRP NE1 N 129.97 0.2 1 460 . 45 TRP H H 9.26 0.02 1 461 . 45 TRP HA H 5.75 0.02 1 462 . 45 TRP HB2 H 3.31 0.02 2 463 . 45 TRP HB3 H 2.99 0.02 2 464 . 45 TRP HD1 H 7.07 0.02 1 465 . 45 TRP HE1 H 9.91 0.02 1 466 . 45 TRP HE3 H 7.14 0.02 1 467 . 45 TRP HZ2 H 7.53 0.02 1 468 . 45 TRP HZ3 H 6.79 0.02 1 469 . 45 TRP HH2 H 7.18 0.02 1 470 . 45 TRP CA C 52.73 0.2 1 471 . 45 TRP CB C 31.98 0.2 1 472 . 45 TRP CD1 C 123.38 0.2 1 473 . 45 TRP CE3 C 119.59 0.2 1 474 . 45 TRP CZ2 C 115.32 0.2 1 475 . 45 TRP CZ3 C 121.19 0.2 1 476 . 45 TRP CH2 C 124.74 0.2 1 477 . 45 TRP N N 123.63 0.2 1 478 . 45 TRP NE1 N 128.64 0.2 1 479 . 46 LYS H H 9.49 0.02 1 480 . 46 LYS HA H 4.59 0.02 1 481 . 46 LYS HB2 H 1.75 0.02 2 482 . 46 LYS HB3 H 1.52 0.02 2 483 . 46 LYS HG2 H 1.12 0.02 2 484 . 46 LYS HG3 H 0.65 0.02 2 485 . 46 LYS HD2 H 1.38 0.02 1 486 . 46 LYS HD3 H 1.38 0.02 1 487 . 46 LYS HE2 H 2.60 0.02 2 488 . 46 LYS HE3 H 2.57 0.02 2 489 . 46 LYS CA C 56.11 0.2 1 490 . 46 LYS CB C 34.37 0.2 1 491 . 46 LYS CG C 25.82 0.2 1 492 . 46 LYS CD C 28.91 0.2 1 493 . 46 LYS CE C 41.88 0.2 1 494 . 46 LYS N N 124.03 0.2 1 495 . 47 ALA H H 9.54 0.02 1 496 . 47 ALA HA H 5.43 0.02 1 497 . 47 ALA HB H 1.25 0.02 1 498 . 47 ALA CA C 50.74 0.2 1 499 . 47 ALA CB C 25.03 0.2 1 500 . 47 ALA N N 131.79 0.2 1 501 . 48 LYS H H 8.85 0.02 1 502 . 48 LYS HA H 5.30 0.02 1 503 . 48 LYS HB2 H 1.71 0.02 2 504 . 48 LYS HB3 H 1.58 0.02 2 505 . 48 LYS HG2 H 1.22 0.02 2 506 . 48 LYS HG3 H 1.10 0.02 2 507 . 48 LYS HD2 H 1.65 0.02 1 508 . 48 LYS HD3 H 1.65 0.02 1 509 . 48 LYS HE2 H 2.92 0.02 1 510 . 48 LYS HE3 H 2.92 0.02 1 511 . 48 LYS CA C 53.62 0.2 1 512 . 48 LYS CB C 37.62 0.2 1 513 . 48 LYS CG C 24.38 0.2 1 514 . 48 LYS CD C 30.20 0.2 1 515 . 48 LYS CE C 42.15 0.2 1 516 . 48 LYS N N 118.34 0.2 1 517 . 49 SER H H 9.00 0.02 1 518 . 49 SER HA H 4.63 0.02 1 519 . 49 SER HB2 H 4.20 0.02 1 520 . 49 SER HB3 H 4.20 0.02 1 521 . 49 SER CA C 58.57 0.2 1 522 . 49 SER CB C 63.04 0.2 1 523 . 49 SER N N 119.57 0.2 1 524 . 50 LEU H H 9.27 0.02 1 525 . 50 LEU HA H 4.28 0.02 1 526 . 50 LEU HB2 H 1.74 0.02 2 527 . 50 LEU HB3 H 1.64 0.02 2 528 . 50 LEU HG H 1.64 0.02 1 529 . 50 LEU HD1 H 0.88 0.02 2 530 . 50 LEU HD2 H 1.02 0.02 2 531 . 50 LEU CA C 57.01 0.2 1 532 . 50 LEU CB C 40.50 0.2 1 533 . 50 LEU CG C 28.58 0.2 1 534 . 50 LEU CD1 C 23.02 0.2 2 535 . 50 LEU CD2 C 23.25 0.2 2 536 . 50 LEU N N 130.51 0.2 1 537 . 51 LEU H H 8.56 0.02 1 538 . 51 LEU HA H 4.58 0.02 1 539 . 51 LEU HB2 H 1.88 0.02 1 540 . 51 LEU HB3 H 1.88 0.02 1 541 . 51 LEU HG H 1.58 0.02 1 542 . 51 LEU HD1 H 0.88 0.02 2 543 . 51 LEU HD2 H 0.95 0.02 2 544 . 51 LEU CA C 57.00 0.2 1 545 . 51 LEU CB C 43.48 0.2 1 546 . 51 LEU CG C 27.14 0.2 1 547 . 51 LEU CD1 C 23.49 0.2 2 548 . 51 LEU CD2 C 24.93 0.2 2 549 . 51 LEU N N 121.11 0.2 1 550 . 52 THR H H 8.47 0.02 1 551 . 52 THR HA H 4.38 0.02 1 552 . 52 THR HB H 4.51 0.02 1 553 . 52 THR HG2 H 1.35 0.02 1 554 . 52 THR CA C 61.87 0.2 1 555 . 52 THR CB C 71.35 0.2 1 556 . 52 THR N N 106.46 0.2 1 557 . 53 LYS H H 7.60 0.02 1 558 . 53 LYS HA H 4.21 0.02 1 559 . 53 LYS HB2 H 2.36 0.02 2 560 . 53 LYS HB3 H 2.04 0.02 2 561 . 53 LYS HG2 H 1.43 0.02 1 562 . 53 LYS HG3 H 1.43 0.02 1 563 . 53 LYS HD2 H 1.75 0.02 1 564 . 53 LYS HD3 H 1.75 0.02 1 565 . 53 LYS HE2 H 3.02 0.02 1 566 . 53 LYS HE3 H 3.02 0.02 1 567 . 53 LYS CA C 58.46 0.2 1 568 . 53 LYS CB C 29.50 0.2 1 569 . 53 LYS CG C 25.62 0.2 1 570 . 53 LYS CD C 29.98 0.2 1 571 . 53 LYS CE C 42.46 0.2 1 572 . 53 LYS N N 113.93 0.2 1 573 . 54 LYS H H 7.70 0.02 1 574 . 54 LYS HA H 4.37 0.02 1 575 . 54 LYS HB2 H 1.92 0.02 2 576 . 54 LYS HB3 H 1.73 0.02 2 577 . 54 LYS HG2 H 1.54 0.02 1 578 . 54 LYS HG3 H 1.54 0.02 1 579 . 54 LYS HD2 H 1.80 0.02 1 580 . 54 LYS HD3 H 1.80 0.02 1 581 . 54 LYS HE2 H 3.11 0.02 1 582 . 54 LYS HE3 H 3.11 0.02 1 583 . 54 LYS CA C 56.92 0.2 1 584 . 54 LYS CB C 33.63 0.2 1 585 . 54 LYS CG C 25.97 0.2 1 586 . 54 LYS CD C 29.15 0.2 1 587 . 54 LYS CE C 42.38 0.2 1 588 . 54 LYS N N 120.47 0.2 1 589 . 55 GLU H H 8.50 0.02 1 590 . 55 GLU HA H 5.77 0.02 1 591 . 55 GLU HB2 H 1.86 0.02 2 592 . 55 GLU HB3 H 1.82 0.02 2 593 . 55 GLU HG2 H 2.23 0.02 2 594 . 55 GLU HG3 H 2.05 0.02 2 595 . 55 GLU CA C 53.71 0.2 1 596 . 55 GLU CB C 34.21 0.2 1 597 . 55 GLU CG C 36.22 0.2 1 598 . 55 GLU N N 117.68 0.2 1 599 . 56 GLY H H 8.79 0.02 1 600 . 56 GLY HA2 H 4.18 0.02 2 601 . 56 GLY HA3 H 4.03 0.02 2 602 . 56 GLY CA C 45.43 0.2 1 603 . 56 GLY N N 107.17 0.2 1 604 . 57 PHE H H 9.09 0.02 1 605 . 57 PHE HA H 5.67 0.02 1 606 . 57 PHE HB2 H 3.27 0.02 1 607 . 57 PHE HB3 H 3.27 0.02 1 608 . 57 PHE HD1 H 7.19 0.02 1 609 . 57 PHE HD2 H 7.19 0.02 1 610 . 57 PHE HE1 H 7.11 0.02 1 611 . 57 PHE HE2 H 7.11 0.02 1 612 . 57 PHE HZ H 7.11 0.02 1 613 . 57 PHE CA C 59.42 0.2 1 614 . 57 PHE CB C 41.19 0.2 1 615 . 57 PHE CD1 C 131.47 0.2 1 616 . 57 PHE CD2 C 131.47 0.2 1 617 . 57 PHE CE1 C 129.83 0.2 1 618 . 57 PHE CE2 C 129.83 0.2 1 619 . 57 PHE CZ C 129.83 0.2 1 620 . 57 PHE N N 119.53 0.2 1 621 . 58 ILE H H 9.81 0.02 1 622 . 58 ILE HA H 5.25 0.02 1 623 . 58 ILE HB H 1.63 0.02 1 624 . 58 ILE HG12 H 1.44 0.02 2 625 . 58 ILE HG13 H 1.12 0.02 2 626 . 58 ILE HG2 H 1.34 0.02 1 627 . 58 ILE HD1 H 0.59 0.02 1 628 . 58 ILE CA C 57.29 0.2 1 629 . 58 ILE CB C 40.85 0.2 1 630 . 58 ILE CG1 C 24.90 0.2 1 631 . 58 ILE CG2 C 21.72 0.2 1 632 . 58 ILE CD1 C 14.90 0.2 1 633 . 58 ILE N N 112.14 0.2 1 634 . 59 PRO HA H 3.09 0.02 1 635 . 59 PRO HB2 H 0.15 0.02 2 636 . 59 PRO HB3 H 1.50 0.02 2 637 . 59 PRO HG2 H 1.00 0.02 2 638 . 59 PRO HG3 H 0.06 0.02 2 639 . 59 PRO HD2 H 3.00 0.02 2 640 . 59 PRO HD3 H 2.75 0.02 2 641 . 59 PRO CA C 60.51 0.2 1 642 . 59 PRO CB C 29.55 0.2 1 643 . 59 PRO CG C 25.80 0.2 1 644 . 59 PRO CD C 49.22 0.2 1 645 . 60 SER H H 7.70 0.02 1 646 . 60 SER HA H 2.66 0.02 1 647 . 60 SER HB2 H 2.06 0.02 2 648 . 60 SER HB3 H 1.49 0.02 2 649 . 60 SER CA C 61.24 0.2 1 650 . 60 SER CB C 61.31 0.2 1 651 . 60 SER N N 119.96 0.2 1 652 . 61 ASN H H 8.31 0.02 1 653 . 61 ASN HA H 4.62 0.02 1 654 . 61 ASN HB2 H 3.00 0.02 2 655 . 61 ASN HB3 H 2.75 0.02 2 656 . 61 ASN HD21 H 7.30 0.02 1 657 . 61 ASN HD22 H 6.84 0.02 1 658 . 61 ASN CA C 53.68 0.2 1 659 . 61 ASN CB C 35.19 0.2 1 660 . 61 ASN N N 115.50 0.2 1 661 . 61 ASN ND2 N 108.83 0.2 1 662 . 62 TYR H H 7.87 0.02 1 663 . 62 TYR HA H 4.76 0.02 1 664 . 62 TYR HB2 H 3.61 0.02 2 665 . 62 TYR HB3 H 3.35 0.02 2 666 . 62 TYR HD1 H 7.03 0.02 1 667 . 62 TYR HD2 H 7.03 0.02 1 668 . 62 TYR HE1 H 6.71 0.02 1 669 . 62 TYR HE2 H 6.71 0.02 1 670 . 62 TYR CA C 58.40 0.2 1 671 . 62 TYR CB C 38.86 0.2 1 672 . 62 TYR CD1 C 131.93 0.2 1 673 . 62 TYR CD2 C 131.93 0.2 1 674 . 62 TYR CE1 C 118.63 0.2 1 675 . 62 TYR CE2 C 118.63 0.2 1 676 . 62 TYR N N 120.18 0.2 1 677 . 63 VAL H H 7.20 0.02 1 678 . 63 VAL HA H 5.30 0.02 1 679 . 63 VAL HB H 1.76 0.02 1 680 . 63 VAL HG1 H 0.38 0.02 2 681 . 63 VAL HG2 H 0.64 0.02 2 682 . 63 VAL CA C 58.22 0.2 1 683 . 63 VAL CB C 35.86 0.2 1 684 . 63 VAL CG1 C 21.44 0.2 2 685 . 63 VAL CG2 C 18.10 0.2 2 686 . 63 VAL N N 108.96 0.2 1 687 . 64 ALA H H 8.60 0.02 1 688 . 64 ALA HA H 4.83 0.02 1 689 . 64 ALA HB H 1.36 0.02 1 690 . 64 ALA CA C 50.40 0.2 1 691 . 64 ALA CB C 22.95 0.2 1 692 . 64 ALA N N 120.69 0.2 1 693 . 65 LYS H H 8.78 0.02 1 694 . 65 LYS HA H 4.42 0.02 1 695 . 65 LYS HB2 H 1.91 0.02 2 696 . 65 LYS HB3 H 1.80 0.02 2 697 . 65 LYS HG2 H 1.66 0.02 2 698 . 65 LYS HG3 H 1.42 0.02 2 699 . 65 LYS HD2 H 1.73 0.02 1 700 . 65 LYS HD3 H 1.73 0.02 1 701 . 65 LYS HE2 H 2.92 0.02 2 702 . 65 LYS HE3 H 2.84 0.02 2 703 . 65 LYS CA C 57.43 0.2 1 704 . 65 LYS CB C 32.90 0.2 1 705 . 65 LYS CG C 25.93 0.2 1 706 . 65 LYS CD C 29.39 0.2 1 707 . 65 LYS CE C 42.19 0.2 1 708 . 65 LYS N N 120.98 0.2 1 709 . 66 LEU H H 8.33 0.02 1 710 . 66 LEU HA H 4.36 0.02 1 711 . 66 LEU HB2 H 1.62 0.02 2 712 . 66 LEU HB3 H 1.45 0.02 2 713 . 66 LEU HG H 1.58 0.02 1 714 . 66 LEU HD1 H 0.84 0.02 1 715 . 66 LEU HD2 H 0.84 0.02 1 716 . 66 LEU CA C 55.46 0.2 1 717 . 66 LEU CB C 42.90 0.2 1 718 . 66 LEU CG C 27.14 0.2 1 719 . 66 LEU CD1 C 24.35 0.2 2 720 . 66 LEU N N 124.34 0.2 1 721 . 67 ASN H H 8.63 0.02 1 722 . 67 ASN HA H 4.84 0.02 1 723 . 67 ASN HB2 H 2.86 0.02 2 724 . 67 ASN HB3 H 2.80 0.02 2 725 . 67 ASN HD21 H 6.92 0.02 1 726 . 67 ASN HD22 H 7.61 0.02 1 727 . 67 ASN CA C 53.35 0.2 1 728 . 67 ASN CB C 39.04 0.2 1 729 . 67 ASN N N 120.35 0.2 1 730 . 67 ASN ND2 N 113.04 0.2 1 731 . 68 THR H H 7.77 0.02 1 732 . 68 THR HA H 4.16 0.02 1 733 . 68 THR HB H 4.26 0.02 1 734 . 68 THR HG2 H 1.17 0.02 1 735 . 68 THR CA C 63.19 0.2 1 736 . 68 THR CB C 70.78 0.2 1 737 . 68 THR N N 119.17 0.2 1 stop_ save_ save_shift_set_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_3 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'TIP monomer' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 1 THR HA H 4.32 0.02 1 2 . 1 THR HB H 4.15 0.02 1 3 . 1 THR HG2 H 1.21 0.02 1 4 . 1 THR CA C 62.45 0.2 1 5 . 1 THR CB C 69.85 0.2 1 6 . 1 THR CG2 C 21.74 0.2 1 7 . 2 TRP H H 8.32 0.02 1 8 . 2 TRP HA H 4.66 0.02 1 9 . 2 TRP HB2 H 3.26 0.02 1 10 . 2 TRP HB3 H 3.26 0.02 1 11 . 2 TRP CA C 58.04 0.2 1 12 . 2 TRP CB C 30.49 0.2 1 13 . 2 TRP N N 124.35 0.2 1 14 . 3 ASP H H 7.61 0.02 1 15 . 3 ASP HA H 4.80 0.02 1 16 . 3 ASP HB2 H 2.32 0.02 2 17 . 3 ASP HB3 H 2.51 0.02 2 18 . 3 ASP CA C 51.88 0.2 1 19 . 3 ASP CB C 42.44 0.2 1 20 . 3 ASP N N 126.64 0.2 1 21 . 4 PRO HA H 4.09 0.02 1 22 . 4 PRO HB2 H 1.89 0.02 2 23 . 4 PRO HB3 H 2.26 0.02 2 24 . 4 PRO HG2 H 1.99 0.02 1 25 . 4 PRO HG3 H 1.99 0.02 1 26 . 4 PRO HD2 H 3.54 0.02 2 27 . 4 PRO HD3 H 3.59 0.02 2 28 . 4 PRO CA C 63.79 0.2 1 29 . 4 PRO CB C 31.86 0.2 1 30 . 4 PRO CG C 27.20 0.2 1 31 . 4 PRO CD C 50.47 0.2 1 32 . 5 GLY H H 8.51 0.02 1 33 . 5 GLY HA2 H 3.88 0.02 2 34 . 5 GLY HA3 H 3.95 0.02 2 35 . 5 GLY CA C 45.26 0.2 1 36 . 5 GLY N N 109.46 0.2 1 37 . 6 MET H H 7.90 0.02 1 38 . 6 MET HA H 4.74 0.02 1 39 . 6 MET HB2 H 1.90 0.02 2 40 . 6 MET HB3 H 2.14 0.02 2 41 . 6 MET HG2 H 2.55 0.02 1 42 . 6 MET HG3 H 2.55 0.02 1 43 . 6 MET HE H 2.10 0.02 1 44 . 6 MET CA C 53.79 0.2 1 45 . 6 MET CB C 32.47 0.2 1 46 . 6 MET CG C 32.26 0.2 1 47 . 6 MET CE C 17.04 0.2 1 48 . 6 MET N N 121.11 0.2 1 49 . 7 PRO HA H 4.60 0.02 1 50 . 7 PRO HB2 H 1.93 0.02 2 51 . 7 PRO HB3 H 2.36 0.02 2 52 . 7 PRO HG2 H 2.03 0.02 1 53 . 7 PRO HG3 H 2.03 0.02 1 54 . 7 PRO HD2 H 3.70 0.02 2 55 . 7 PRO HD3 H 3.86 0.02 2 56 . 7 PRO CA C 63.18 0.2 1 57 . 7 PRO CB C 32.20 0.2 1 58 . 7 PRO CG C 27.47 0.2 1 59 . 7 PRO CD C 50.57 0.2 1 60 . 8 THR H H 8.08 0.02 1 61 . 8 THR HA H 3.95 0.02 1 62 . 8 THR HB H 3.89 0.02 1 63 . 8 THR HG2 H 1.20 0.02 1 64 . 8 THR CA C 59.40 0.2 1 65 . 8 THR CB C 68.21 0.2 1 66 . 8 THR CG2 C 22.42 0.2 1 67 . 8 THR N N 113.93 0.2 1 68 . 9 PRO HA H 4.39 0.02 1 69 . 9 PRO HB2 H 1.46 0.02 1 70 . 9 PRO HB3 H 1.46 0.02 1 71 . 9 PRO HG2 H 1.24 0.02 2 72 . 9 PRO HG3 H 1.34 0.02 2 73 . 9 PRO HD2 H 1.76 0.02 2 74 . 9 PRO HD3 H 2.09 0.02 2 75 . 9 PRO CA C 61.91 0.2 1 76 . 9 PRO CB C 30.23 0.2 1 77 . 9 PRO CG C 27.24 0.2 1 78 . 9 PRO CD C 49.56 0.2 1 79 . 10 PRO HA H 4.44 0.02 1 80 . 10 PRO HB2 H 1.81 0.02 2 81 . 10 PRO HB3 H 2.36 0.02 2 82 . 10 PRO HG2 H 2.00 0.02 2 83 . 10 PRO HG3 H 2.16 0.02 2 84 . 10 PRO HD2 H 3.70 0.02 2 85 . 10 PRO HD3 H 3.86 0.02 2 86 . 10 PRO CA C 62.46 0.2 1 87 . 10 PRO CB C 32.23 0.2 1 88 . 10 PRO CG C 27.83 0.2 1 89 . 10 PRO CD C 50.90 0.2 1 90 . 11 LEU H H 8.65 0.02 1 91 . 11 LEU HA H 4.45 0.02 1 92 . 11 LEU HB2 H 1.57 0.02 2 93 . 11 LEU HB3 H 1.85 0.02 2 94 . 11 LEU HG H 1.95 0.02 1 95 . 11 LEU HD1 H 1.28 0.02 2 96 . 11 LEU HD2 H 0.68 0.02 2 97 . 11 LEU CA C 52.78 0.2 1 98 . 11 LEU CB C 41.36 0.2 1 99 . 11 LEU CG C 27.15 0.2 1 100 . 11 LEU CD1 C 26.37 0.2 2 101 . 11 LEU CD2 C 24.33 0.2 2 102 . 11 LEU N N 123.93 0.2 1 103 . 12 PRO HA H 4.82 0.02 1 104 . 12 PRO HB2 H 1.69 0.02 2 105 . 12 PRO HB3 H 2.38 0.02 2 106 . 12 PRO HG2 H 1.28 0.02 2 107 . 12 PRO HG3 H 1.60 0.02 2 108 . 12 PRO HD2 H 2.96 0.02 2 109 . 12 PRO HD3 H 3.99 0.02 2 110 . 12 PRO CA C 61.06 0.2 1 111 . 12 PRO CB C 30.34 0.2 1 112 . 12 PRO CG C 26.44 0.2 1 113 . 12 PRO CD C 50.45 0.2 1 114 . 13 PRO HA H 4.42 0.02 1 115 . 13 PRO HB2 H 2.34 0.02 2 116 . 13 PRO HB3 H 2.60 0.02 2 117 . 13 PRO HG2 H 2.03 0.02 1 118 . 13 PRO HG3 H 2.03 0.02 1 119 . 13 PRO HD2 H 3.70 0.02 2 120 . 13 PRO HD3 H 3.86 0.02 2 121 . 13 PRO CA C 63.28 0.2 1 122 . 13 PRO CB C 32.13 0.2 1 123 . 13 PRO CG C 27.47 0.2 1 124 . 13 PRO CD C 50.57 0.2 1 125 . 14 ARG H H 8.69 0.02 1 126 . 14 ARG HA H 4.33 0.02 1 127 . 14 ARG HB2 H 1.12 0.02 2 128 . 14 ARG HB3 H 1.39 0.02 2 129 . 14 ARG HG2 H 0.26 0.02 2 130 . 14 ARG HG3 H 0.60 0.02 2 131 . 14 ARG HD2 H 1.76 0.02 1 132 . 14 ARG HD3 H 1.76 0.02 1 133 . 14 ARG CA C 53.06 0.2 1 134 . 14 ARG CB C 31.34 0.2 1 135 . 14 ARG CG C 26.73 0.2 1 136 . 14 ARG CD C 42.33 0.2 1 137 . 14 ARG N N 125.87 0.2 1 138 . 15 PRO HA H 4.39 0.02 1 139 . 15 PRO HB2 H 1.84 0.02 2 140 . 15 PRO HB3 H 2.38 0.02 2 141 . 15 PRO HG2 H 2.01 0.02 2 142 . 15 PRO HG3 H 2.16 0.02 2 143 . 15 PRO HD2 H 3.18 0.02 2 144 . 15 PRO HD3 H 3.97 0.02 2 145 . 15 PRO CA C 62.75 0.2 1 146 . 15 PRO CB C 32.22 0.2 1 147 . 15 PRO CG C 27.75 0.2 1 148 . 15 PRO CD C 51.03 0.2 1 149 . 16 ALA H H 8.60 0.02 1 150 . 16 ALA HA H 4.02 0.02 1 151 . 16 ALA HB H 1.36 0.02 1 152 . 16 ALA CA C 53.66 0.2 1 153 . 16 ALA CB C 18.71 0.2 1 154 . 16 ALA N N 124.76 0.2 1 155 . 17 ASN H H 8.20 0.02 1 156 . 17 ASN HA H 4.57 0.02 1 157 . 17 ASN HB2 H 2.73 0.02 2 158 . 17 ASN HB3 H 2.85 0.02 2 159 . 17 ASN HD21 H 7.64 0.02 1 160 . 17 ASN HD22 H 6.84 0.02 1 161 . 17 ASN CA C 52.70 0.2 1 162 . 17 ASN CB C 37.87 0.2 1 163 . 17 ASN N N 113.88 0.2 1 164 . 17 ASN ND2 N 112.50 0.2 1 165 . 18 LEU H H 7.42 0.02 1 166 . 18 LEU HA H 3.91 0.02 1 167 . 18 LEU HB2 H 1.07 0.02 2 168 . 18 LEU HB3 H 1.03 0.02 2 169 . 18 LEU HG H 0.67 0.02 1 170 . 18 LEU HD1 H 0.34 0.02 2 171 . 18 LEU HD2 H 0.13 0.02 2 172 . 18 LEU CA C 56.01 0.2 1 173 . 18 LEU CB C 41.48 0.2 1 174 . 18 LEU CG C 26.15 0.2 1 175 . 18 LEU CD1 C 24.12 0.2 1 176 . 18 LEU CD2 C 24.12 0.2 1 177 . 18 LEU N N 121.26 0.2 1 178 . 19 GLY H H 8.53 0.02 1 179 . 19 GLY HA2 H 3.79 0.02 2 180 . 19 GLY HA3 H 4.02 0.02 2 181 . 19 GLY CA C 45.05 0.2 1 182 . 19 GLY N N 110.89 0.2 1 183 . 20 GLU H H 8.01 0.02 1 184 . 20 GLU HA H 4.29 0.02 1 185 . 20 GLU HB2 H 1.95 0.02 2 186 . 20 GLU HB3 H 2.05 0.02 2 187 . 20 GLU HG2 H 2.22 0.02 1 188 . 20 GLU HG3 H 2.22 0.02 1 189 . 20 GLU CA C 56.43 0.2 1 190 . 20 GLU CB C 30.47 0.2 1 191 . 20 GLU CG C 36.23 0.2 1 192 . 20 GLU N N 120.41 0.2 1 193 . 21 ARG H H 8.50 0.02 1 194 . 21 ARG HA H 4.35 0.02 1 195 . 21 ARG HB2 H 1.78 0.02 2 196 . 21 ARG HB3 H 1.85 0.02 2 197 . 21 ARG HG2 H 1.64 0.02 1 198 . 21 ARG HG3 H 1.64 0.02 1 199 . 21 ARG HD2 H 3.19 0.02 1 200 . 21 ARG HD3 H 3.19 0.02 1 201 . 21 ARG CA C 56.17 0.2 1 202 . 21 ARG CB C 30.91 0.2 1 203 . 21 ARG CG C 27.11 0.2 1 204 . 21 ARG CD C 43.38 0.2 1 205 . 21 ARG N N 122.89 0.2 1 206 . 22 GLN H H 8.56 0.02 1 207 . 22 GLN HA H 4.34 0.02 1 208 . 22 GLN HB2 H 1.90 0.02 2 209 . 22 GLN HB3 H 2.14 0.02 2 210 . 22 GLN HG2 H 2.39 0.02 1 211 . 22 GLN HG3 H 2.39 0.02 1 212 . 22 GLN HE21 H 7.61 0.02 1 213 . 22 GLN HE22 H 6.87 0.02 1 214 . 22 GLN CA C 55.77 0.2 1 215 . 22 GLN CB C 29.67 0.2 1 216 . 22 GLN CG C 33.89 0.2 1 217 . 22 GLN N N 123.12 0.2 1 218 . 22 GLN NE2 N 112.95 0.2 1 219 . 23 ALA H H 8.08 0.02 1 220 . 23 ALA HA H 4.12 0.02 1 221 . 23 ALA HB H 1.34 0.02 1 222 . 23 ALA CA C 53.89 0.2 1 223 . 23 ALA CB C 20.18 0.2 1 224 . 23 ALA N N 110.05 0.2 1 stop_ save_